REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dcg_1_B DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML XXXXXXXXXX TNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS XXEIPEFPIA PEIALELLMA ANFLDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.214 176.300 -0.143 0.000 1.140 17 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 17 M CB 0.000 32.618 32.600 0.030 0.000 1.302 18 Y N 0.846 121.149 120.300 0.005 0.000 2.468 18 Y HA 0.644 5.198 4.550 0.006 0.000 0.342 18 Y C -0.195 175.723 175.900 0.030 0.000 1.021 18 Y CA -0.897 57.211 58.100 0.014 0.000 1.079 18 Y CB 1.751 40.220 38.460 0.016 0.000 1.226 18 Y HN -0.002 nan 8.280 nan 0.000 0.460 19 V N -0.130 119.909 119.914 0.208 0.000 2.864 19 V HA 0.632 4.757 4.120 0.007 0.000 0.314 19 V C -1.037 175.174 176.094 0.194 0.000 1.073 19 V CA -1.361 61.034 62.300 0.159 0.000 0.956 19 V CB 1.889 33.782 31.823 0.116 0.000 1.023 19 V HN 0.752 nan 8.190 nan 0.000 0.435 20 K N 3.404 123.896 120.400 0.154 0.000 2.293 20 K HA 0.665 4.989 4.320 0.007 0.000 0.267 20 K C -1.434 175.277 176.600 0.184 0.000 1.010 20 K CA -0.673 55.712 56.287 0.162 0.000 0.875 20 K CB 1.210 33.770 32.500 0.100 0.000 1.106 20 K HN 0.851 nan 8.250 nan 0.000 0.450 21 L N 6.256 127.656 121.223 0.294 0.000 2.296 21 L HA 0.518 4.863 4.340 0.007 0.000 0.286 21 L C -0.330 176.795 176.870 0.424 0.000 1.023 21 L CA -0.915 54.151 54.840 0.376 0.000 0.812 21 L CB 1.352 43.742 42.059 0.551 0.000 1.223 21 L HN 0.520 nan 8.230 nan 0.000 0.421 22 I N 2.173 122.925 120.570 0.303 0.000 2.378 22 I HA 0.299 4.473 4.170 0.007 0.000 0.291 22 I C 0.607 176.936 176.117 0.354 0.000 0.992 22 I CA -0.245 61.218 61.300 0.271 0.000 1.154 22 I CB 2.049 40.115 38.000 0.110 0.000 1.315 22 I HN 0.723 nan 8.210 nan 0.000 0.448 23 S N 3.038 118.972 115.700 0.390 0.000 2.655 23 S HA 0.197 4.671 4.470 0.007 0.000 0.265 23 S C 1.229 175.957 174.600 0.213 0.000 1.240 23 S CA -0.087 58.316 58.200 0.338 0.000 0.986 23 S CB 1.431 64.862 63.200 0.385 0.000 0.985 23 S HN 0.722 nan 8.310 nan 0.000 0.562 24 S N 0.177 115.971 115.700 0.157 0.000 2.423 24 S HA -0.122 4.352 4.470 0.007 0.000 0.231 24 S C 0.999 175.656 174.600 0.095 0.000 1.014 24 S CA 0.899 59.159 58.200 0.100 0.000 0.965 24 S CB -0.780 62.455 63.200 0.059 0.000 0.785 24 S HN 0.894 nan 8.310 nan 0.000 0.495 25 D N 0.524 121.002 120.400 0.130 0.000 2.325 25 D HA 0.243 4.888 4.640 0.007 0.000 0.225 25 D C 1.226 177.595 176.300 0.114 0.000 1.096 25 D CA 0.470 54.548 54.000 0.130 0.000 0.844 25 D CB -0.516 40.386 40.800 0.170 0.000 0.925 25 D HN 0.587 nan 8.370 nan 0.000 0.513 26 G N 0.517 109.380 108.800 0.104 0.000 2.137 26 G HA2 -0.262 3.702 3.960 0.007 0.000 0.237 26 G HA3 -0.262 3.702 3.960 0.007 0.000 0.237 26 G C -0.326 174.544 174.900 -0.049 0.000 1.002 26 G CA -0.202 44.913 45.100 0.025 0.000 0.702 26 G HN 0.562 nan 8.290 nan 0.000 0.515 27 H N 1.095 120.169 119.070 0.006 0.000 2.610 27 H HA 0.511 5.072 4.556 0.008 0.000 0.336 27 H C 0.471 175.682 175.328 -0.195 0.000 1.087 27 H CA 0.336 56.292 56.048 -0.153 0.000 1.405 27 H CB 0.697 30.325 29.762 -0.224 0.000 1.460 27 H HN 0.547 nan 8.280 nan 0.000 0.538 28 E N 3.471 123.538 120.200 -0.223 0.000 2.151 28 E HA 0.287 4.642 4.350 0.007 0.000 0.275 28 E C -1.042 175.370 176.600 -0.312 0.000 0.936 28 E CA -0.537 55.786 56.400 -0.129 0.000 0.777 28 E CB 1.484 31.147 29.700 -0.063 0.000 1.108 28 E HN 0.347 nan 8.360 nan 0.000 0.401 29 F N 2.415 122.454 119.950 0.149 0.000 2.427 29 F HA 0.389 4.920 4.527 0.006 0.000 0.348 29 F C -0.023 175.871 175.800 0.156 0.000 1.125 29 F CA -0.828 57.262 58.000 0.150 0.000 0.989 29 F CB 0.966 40.066 39.000 0.167 0.000 1.165 29 F HN 0.303 nan 8.300 nan 0.000 0.442 30 I N 5.073 125.797 120.570 0.257 0.000 2.297 30 I HA 0.389 4.564 4.170 0.007 0.000 0.291 30 I C -0.691 175.627 176.117 0.335 0.000 1.033 30 I CA -0.557 60.879 61.300 0.226 0.000 1.253 30 I CB 0.648 38.686 38.000 0.063 0.000 1.396 30 I HN 0.237 nan 8.210 nan 0.000 0.476 31 V N 5.479 125.625 119.914 0.386 0.000 2.864 31 V HA 0.358 4.483 4.120 0.007 0.000 0.314 31 V C 0.123 176.324 176.094 0.177 0.000 1.073 31 V CA -1.294 61.202 62.300 0.326 0.000 0.956 31 V CB 1.955 33.968 31.823 0.317 0.000 1.023 31 V HN 0.563 nan 8.190 nan 0.000 0.435 32 K N 1.829 122.108 120.400 -0.201 0.000 2.451 32 K HA 0.126 4.450 4.320 0.007 0.000 0.280 32 K C 1.274 177.742 176.600 -0.219 0.000 1.020 32 K CA -0.022 55.926 56.287 -0.565 0.000 1.008 32 K CB 0.763 32.795 32.500 -0.779 0.000 0.917 32 K HN 0.564 nan 8.250 nan 0.000 0.478 33 R N 2.437 122.823 120.500 -0.189 0.000 2.094 33 R HA -0.263 4.082 4.340 0.007 0.000 0.239 33 R C 1.313 177.575 176.300 -0.064 0.000 1.137 33 R CA 2.026 58.078 56.100 -0.080 0.000 0.943 33 R CB 0.008 30.268 30.300 -0.065 0.000 0.850 33 R HN 0.606 nan 8.270 nan 0.000 0.433 34 E N -0.751 119.424 120.200 -0.043 0.000 2.130 34 E HA -0.205 4.150 4.350 0.007 0.000 0.196 34 E C 1.847 178.461 176.600 0.023 0.000 0.998 34 E CA 1.794 58.194 56.400 -0.000 0.000 0.806 34 E CB -0.116 29.604 29.700 0.034 0.000 0.738 34 E HN 0.484 nan 8.360 nan 0.000 0.459 35 H N -0.946 118.033 119.070 -0.151 0.000 2.326 35 H HA 0.110 4.670 4.556 0.006 0.000 0.301 35 H C 1.782 176.861 175.328 -0.414 0.000 1.081 35 H CA 1.320 57.278 56.048 -0.150 0.000 1.334 35 H CB -0.618 29.141 29.762 -0.005 0.000 1.385 35 H HN 0.228 nan 8.280 nan 0.000 0.504 36 A N 0.701 123.351 122.820 -0.283 0.000 2.070 36 A HA -0.079 4.245 4.320 0.007 0.000 0.220 36 A C 2.072 179.308 177.584 -0.581 0.000 1.159 36 A CA 0.937 52.590 52.037 -0.641 0.000 0.656 36 A CB -0.825 18.081 19.000 -0.158 0.000 0.800 36 A HN 0.363 nan 8.150 nan 0.000 0.453 37 L N -0.508 120.519 121.223 -0.327 0.000 2.610 37 L HA -0.061 4.284 4.340 0.007 0.000 0.232 37 L C 2.207 178.943 176.870 -0.224 0.000 1.149 37 L CA 0.822 55.533 54.840 -0.215 0.000 0.872 37 L CB -0.621 41.362 42.059 -0.126 0.000 0.992 37 L HN 0.286 nan 8.230 nan 0.000 0.447 38 T N -1.248 113.101 114.554 -0.342 0.000 2.788 38 T HA -0.158 4.197 4.350 0.007 0.000 0.268 38 T C 1.200 175.850 174.700 -0.083 0.000 1.044 38 T CA 0.967 62.951 62.100 -0.193 0.000 1.139 38 T CB -0.088 68.709 68.868 -0.119 0.000 0.867 38 T HN 0.303 nan 8.240 nan 0.000 0.454 39 S N 0.724 116.309 115.700 -0.192 0.000 2.481 39 S HA 0.400 4.875 4.470 0.007 0.000 0.276 39 S C 1.569 176.154 174.600 -0.025 0.000 1.247 39 S CA -0.343 57.866 58.200 0.016 0.000 1.053 39 S CB 0.987 64.263 63.200 0.127 0.000 0.925 39 S HN 0.367 nan 8.310 nan 0.000 0.491 40 G N 3.844 112.640 108.800 -0.007 0.000 2.408 40 G HA2 -0.130 3.834 3.960 0.007 0.000 0.217 40 G HA3 -0.130 3.834 3.960 0.007 0.000 0.217 40 G C 1.289 176.167 174.900 -0.036 0.000 1.150 40 G CA 1.131 46.215 45.100 -0.027 0.000 0.776 40 G HN 0.714 nan 8.290 nan 0.000 0.542 41 T N 1.348 115.874 114.554 -0.045 0.000 2.708 41 T HA -0.059 4.296 4.350 0.007 0.000 0.266 41 T C 2.383 177.088 174.700 0.008 0.000 1.037 41 T CA 1.001 63.059 62.100 -0.070 0.000 1.146 41 T CB -0.161 68.600 68.868 -0.177 0.000 0.865 41 T HN 0.235 nan 8.240 nan 0.000 0.435 42 I N 0.830 121.439 120.570 0.066 0.000 2.226 42 I HA -0.160 4.014 4.170 0.007 0.000 0.245 42 I C 2.611 178.741 176.117 0.022 0.000 1.100 42 I CA 1.248 62.605 61.300 0.094 0.000 1.374 42 I CB -0.300 37.775 38.000 0.126 0.000 1.057 42 I HN 0.180 nan 8.210 nan 0.000 0.413 43 K N 1.316 121.706 120.400 -0.016 0.000 2.211 43 K HA -0.193 4.131 4.320 0.007 0.000 0.204 43 K C 2.053 178.641 176.600 -0.018 0.000 1.047 43 K CA 1.411 57.680 56.287 -0.029 0.000 0.935 43 K CB -0.029 32.445 32.500 -0.044 0.000 0.728 43 K HN 0.336 nan 8.250 nan 0.000 0.452 44 A N 0.854 123.665 122.820 -0.015 0.000 1.970 44 A HA -0.079 4.246 4.320 0.007 0.000 0.216 44 A C 2.042 179.623 177.584 -0.005 0.000 1.170 44 A CA 0.893 52.921 52.037 -0.015 0.000 0.645 44 A CB -0.244 18.741 19.000 -0.025 0.000 0.816 44 A HN 0.228 nan 8.150 nan 0.000 0.447 45 M N -0.121 119.482 119.600 0.006 0.000 2.067 45 M HA -0.002 4.482 4.480 0.007 0.000 0.260 45 M C 1.006 177.308 176.300 0.004 0.000 1.069 45 M CA 1.208 56.514 55.300 0.010 0.000 1.117 45 M CB -1.578 31.034 32.600 0.021 0.000 1.334 45 M HN 0.407 nan 8.290 nan 0.000 0.407 58 N N 1.646 120.360 118.700 0.024 0.000 2.238 58 N HA 0.262 5.007 4.740 0.007 0.000 0.222 58 N C -0.450 175.088 175.510 0.047 0.000 1.133 58 N CA 0.188 53.262 53.050 0.041 0.000 0.854 58 N CB 1.450 39.966 38.487 0.049 0.000 1.041 58 N HN 0.741 nan 8.380 nan 0.000 0.510 59 E N 0.682 120.897 120.200 0.025 0.000 2.274 59 E HA 0.341 4.695 4.350 0.007 0.000 0.269 59 E C -1.621 174.962 176.600 -0.028 0.000 0.891 59 E CA -0.470 55.939 56.400 0.015 0.000 0.784 59 E CB 1.701 31.405 29.700 0.008 0.000 1.225 59 E HN -0.254 nan 8.360 nan 0.000 0.412 60 V N 4.304 124.180 119.914 -0.062 0.000 2.531 60 V HA 0.399 4.524 4.120 0.007 0.000 0.301 60 V C -0.233 175.621 176.094 -0.401 0.000 1.034 60 V CA -1.059 61.103 62.300 -0.229 0.000 0.865 60 V CB 1.742 33.411 31.823 -0.255 0.000 0.995 60 V HN 0.656 nan 8.190 nan 0.000 0.424 61 N N 3.036 121.483 118.700 -0.420 0.000 2.419 61 N HA 0.518 5.262 4.740 0.007 0.000 0.277 61 N C -1.682 173.546 175.510 -0.470 0.000 1.006 61 N CA -0.285 52.574 53.050 -0.318 0.000 0.923 61 N CB 1.364 39.775 38.487 -0.127 0.000 1.140 61 N HN 0.466 nan 8.380 nan 0.000 0.488 62 F N 2.720 122.720 119.950 0.084 0.000 2.366 62 F HA 0.406 4.937 4.527 0.008 0.000 0.366 62 F C 1.273 177.072 175.800 -0.001 0.000 1.096 62 F CA -0.822 57.202 58.000 0.040 0.000 1.060 62 F CB 1.412 40.442 39.000 0.049 0.000 1.282 62 F HN 0.326 nan 8.300 nan 0.000 0.450 63 R N 0.970 121.537 120.500 0.112 0.000 2.276 63 R HA -0.017 4.327 4.340 0.007 0.000 0.203 63 R C 1.611 177.921 176.300 0.017 0.000 1.017 63 R CA 0.663 56.794 56.100 0.051 0.000 1.010 63 R CB -0.113 30.199 30.300 0.020 0.000 0.900 63 R HN 0.595 nan 8.270 nan 0.000 0.469 64 E N -0.033 120.156 120.200 -0.018 0.000 2.511 64 E HA 0.069 4.424 4.350 0.007 0.000 0.209 64 E C -0.032 176.507 176.600 -0.102 0.000 0.986 64 E CA 0.122 56.468 56.400 -0.091 0.000 0.974 64 E CB 0.501 30.080 29.700 -0.202 0.000 1.030 64 E HN 0.214 nan 8.360 nan 0.000 0.490 65 I N 4.301 124.834 120.570 -0.062 0.000 2.330 65 I HA 0.305 4.479 4.170 0.007 0.000 0.289 65 I C -2.360 173.713 176.117 -0.073 0.000 1.001 65 I CA -2.492 58.736 61.300 -0.120 0.000 1.193 65 I CB 1.532 39.397 38.000 -0.225 0.000 1.345 65 I HN -0.171 nan 8.210 nan 0.000 0.461 66 P HA 0.217 nan 4.420 nan 0.000 0.276 66 P C 0.542 177.726 177.300 -0.193 0.000 1.244 66 P CA -0.345 62.666 63.100 -0.148 0.000 0.801 66 P CB 1.142 32.700 31.700 -0.237 0.000 1.006 67 S N 0.856 116.548 115.700 -0.014 0.000 2.393 67 S HA -0.261 4.214 4.470 0.007 0.000 0.235 67 S C 1.741 176.304 174.600 -0.062 0.000 1.061 67 S CA 2.010 60.251 58.200 0.068 0.000 1.129 67 S CB -1.477 61.703 63.200 -0.032 0.000 1.011 67 S HN 0.711 nan 8.310 nan 0.000 0.436 68 H N -0.085 118.967 119.070 -0.030 0.000 2.521 68 H HA 0.112 4.672 4.556 0.007 0.000 0.286 68 H C 1.835 177.109 175.328 -0.091 0.000 1.034 68 H CA 1.304 57.318 56.048 -0.057 0.000 1.278 68 H CB -0.446 29.290 29.762 -0.044 0.000 1.386 68 H HN 0.350 nan 8.280 nan 0.000 0.567 69 V N 1.236 120.902 119.914 -0.413 0.000 2.492 69 V HA -0.112 4.012 4.120 0.007 0.000 0.241 69 V C 2.946 178.859 176.094 -0.302 0.000 1.041 69 V CA 0.607 62.734 62.300 -0.289 0.000 1.057 69 V CB -0.474 31.154 31.823 -0.325 0.000 0.711 69 V HN 0.246 nan 8.190 nan 0.000 0.468 70 L N 0.947 121.946 121.223 -0.372 0.000 2.083 70 L HA -0.188 4.156 4.340 0.007 0.000 0.209 70 L C 2.809 179.236 176.870 -0.738 0.000 1.083 70 L CA 2.057 56.587 54.840 -0.516 0.000 0.752 70 L CB -0.347 41.424 42.059 -0.480 0.000 0.899 70 L HN 0.626 nan 8.230 nan 0.000 0.433 71 S N -0.686 114.566 115.700 -0.746 0.000 2.359 71 S HA -0.253 4.222 4.470 0.007 0.000 0.223 71 S C 2.011 176.461 174.600 -0.250 0.000 1.039 71 S CA 0.969 58.868 58.200 -0.503 0.000 1.042 71 S CB -0.400 62.731 63.200 -0.114 0.000 0.915 71 S HN 0.287 nan 8.310 nan 0.000 0.439 72 K N 1.083 121.378 120.400 -0.175 0.000 2.057 72 K HA 0.055 4.380 4.320 0.007 0.000 0.207 72 K C 2.278 178.854 176.600 -0.041 0.000 1.049 72 K CA 1.158 57.412 56.287 -0.054 0.000 0.931 72 K CB -1.090 31.390 32.500 -0.032 0.000 0.714 72 K HN 0.382 nan 8.250 nan 0.000 0.440 73 V N 0.968 120.737 119.914 -0.241 0.000 2.287 73 V HA -0.354 3.770 4.120 0.007 0.000 0.248 73 V C 2.583 178.260 176.094 -0.695 0.000 1.053 73 V CA 1.852 63.887 62.300 -0.443 0.000 1.027 73 V CB -0.579 30.946 31.823 -0.497 0.000 0.646 73 V HN 0.312 nan 8.190 nan 0.000 0.447 74 C N -0.425 118.574 119.300 -0.501 0.000 2.429 74 C HA -0.211 4.254 4.460 0.007 0.000 0.277 74 C C 2.828 177.809 174.990 -0.015 0.000 1.262 74 C CA 1.427 60.289 59.018 -0.261 0.000 1.733 74 C CB -1.033 26.668 27.740 -0.065 0.000 2.010 74 C HN 0.550 nan 8.230 nan 0.000 0.483 75 M N -0.800 118.832 119.600 0.054 0.000 2.213 75 M HA -0.168 4.316 4.480 0.007 0.000 0.263 75 M C 2.145 178.647 176.300 0.338 0.000 1.062 75 M CA 1.823 57.256 55.300 0.223 0.000 1.105 75 M CB -0.635 32.095 32.600 0.217 0.000 1.385 75 M HN 0.508 nan 8.290 nan 0.000 0.417 76 Y N 0.835 121.183 120.300 0.080 0.000 2.145 76 Y HA -0.253 4.301 4.550 0.007 0.000 0.286 76 Y C 1.856 177.800 175.900 0.073 0.000 1.145 76 Y CA 1.558 59.564 58.100 -0.157 0.000 1.148 76 Y CB -0.334 37.869 38.460 -0.428 0.000 0.981 76 Y HN 0.020 nan 8.280 nan 0.000 0.507 77 F N 0.250 120.220 119.950 0.034 0.000 2.065 77 F HA -0.277 4.254 4.527 0.007 0.000 0.298 77 F C 2.575 178.316 175.800 -0.099 0.000 1.112 77 F CA 1.955 59.928 58.000 -0.045 0.000 1.212 77 F CB -1.629 37.438 39.000 0.112 0.000 0.975 77 F HN 0.001 nan 8.300 nan 0.000 0.476 78 T N -0.847 113.880 114.554 0.289 0.000 2.746 78 T HA -0.257 4.098 4.350 0.007 0.000 0.267 78 T C 1.756 176.506 174.700 0.083 0.000 1.039 78 T CA 1.516 63.760 62.100 0.239 0.000 1.142 78 T CB -0.881 68.188 68.868 0.334 0.000 0.866 78 T HN 0.358 nan 8.240 nan 0.000 0.444 79 Y N 2.082 122.392 120.300 0.016 0.000 2.181 79 Y HA -0.094 4.459 4.550 0.005 0.000 0.288 79 Y C 2.448 178.306 175.900 -0.070 0.000 1.146 79 Y CA 1.504 59.645 58.100 0.068 0.000 1.164 79 Y CB -0.158 38.413 38.460 0.185 0.000 0.982 79 Y HN 0.021 nan 8.280 nan 0.000 0.515 80 K N -0.448 119.759 120.400 -0.322 0.000 2.025 80 K HA -0.120 4.205 4.320 0.007 0.000 0.207 80 K C 1.946 178.349 176.600 -0.328 0.000 1.049 80 K CA 1.565 57.583 56.287 -0.449 0.000 0.933 80 K CB -0.327 31.816 32.500 -0.595 0.000 0.714 80 K HN 0.265 nan 8.250 nan 0.000 0.438 81 V N 1.667 121.387 119.914 -0.322 0.000 2.407 81 V HA -0.222 3.903 4.120 0.007 0.000 0.248 81 V C 2.613 178.524 176.094 -0.305 0.000 1.055 81 V CA 1.568 63.660 62.300 -0.347 0.000 1.049 81 V CB -0.514 30.953 31.823 -0.593 0.000 0.662 81 V HN 0.340 nan 8.190 nan 0.000 0.455 82 R N -0.952 119.347 120.500 -0.334 0.000 2.062 82 R HA -0.064 4.281 4.340 0.007 0.000 0.226 82 R C 1.976 177.990 176.300 -0.478 0.000 1.125 82 R CA 1.618 57.468 56.100 -0.417 0.000 0.966 82 R CB -0.311 29.673 30.300 -0.527 0.000 0.861 82 R HN 0.568 nan 8.270 nan 0.000 0.433 83 Y N -0.462 119.668 120.300 -0.283 0.000 2.457 83 Y HA 0.174 4.727 4.550 0.005 0.000 0.263 83 Y C 0.632 176.386 175.900 -0.243 0.000 1.164 83 Y CA -0.068 57.860 58.100 -0.286 0.000 1.274 83 Y CB 0.151 38.342 38.460 -0.449 0.000 1.097 83 Y HN -0.178 nan 8.280 nan 0.000 0.523 84 T N 1.487 115.967 114.554 -0.125 0.000 2.769 84 T HA 0.086 4.440 4.350 0.007 0.000 0.293 84 T C 0.318 174.976 174.700 -0.070 0.000 0.931 84 T CA 0.469 62.508 62.100 -0.102 0.000 1.139 84 T CB -0.403 68.391 68.868 -0.124 0.000 0.881 84 T HN 0.602 nan 8.240 nan 0.000 0.532 85 N N 1.558 120.232 118.700 -0.043 0.000 2.925 85 N HA -0.170 4.574 4.740 0.007 0.000 0.244 85 N C 0.289 175.790 175.510 -0.015 0.000 1.000 85 N CA 1.145 54.176 53.050 -0.030 0.000 0.895 85 N CB -1.661 36.803 38.487 -0.039 0.000 1.119 85 N HN 0.778 nan 8.380 nan 0.000 0.569 90 I N 3.613 124.115 120.570 -0.113 0.000 2.352 90 I HA 0.239 4.414 4.170 0.007 0.000 0.290 90 I C -1.518 174.478 176.117 -0.203 0.000 1.036 90 I CA -1.609 59.532 61.300 -0.267 0.000 1.336 90 I CB 0.587 38.471 38.000 -0.194 0.000 1.407 90 I HN 0.330 nan 8.210 nan 0.000 0.497 91 P HA 0.094 nan 4.420 nan 0.000 0.274 91 P C -0.608 176.723 177.300 0.052 0.000 1.246 91 P CA -0.518 62.523 63.100 -0.098 0.000 0.795 91 P CB 0.577 32.215 31.700 -0.102 0.000 1.006 92 E N 0.736 120.961 120.200 0.042 0.000 2.398 92 E HA 0.064 4.418 4.350 0.007 0.000 0.263 92 E C -1.357 175.255 176.600 0.019 0.000 1.046 92 E CA -0.502 55.932 56.400 0.056 0.000 0.908 92 E CB 0.255 29.960 29.700 0.007 0.000 0.963 92 E HN 0.280 nan 8.360 nan 0.000 0.431 93 F N 4.546 124.385 119.950 -0.186 0.000 2.350 93 F HA 0.356 4.888 4.527 0.009 0.000 0.365 93 F C -2.191 173.488 175.800 -0.202 0.000 1.122 93 F CA -2.785 54.975 58.000 -0.400 0.000 1.139 93 F CB 0.887 39.544 39.000 -0.571 0.000 1.220 93 F HN 0.367 nan 8.300 nan 0.000 0.499 94 P HA 0.325 nan 4.420 nan 0.000 0.276 94 P C -0.981 176.048 177.300 -0.451 0.000 1.243 94 P CA 0.159 63.014 63.100 -0.408 0.000 0.768 94 P CB 0.693 32.186 31.700 -0.345 0.000 0.856 95 I N 2.028 122.468 120.570 -0.217 0.000 2.497 95 I HA 0.393 4.567 4.170 0.007 0.000 0.284 95 I C 0.142 176.205 176.117 -0.090 0.000 1.060 95 I CA -1.070 60.146 61.300 -0.140 0.000 1.071 95 I CB 1.871 39.849 38.000 -0.037 0.000 1.216 95 I HN 0.285 nan 8.210 nan 0.000 0.442 96 A N 7.665 130.432 122.820 -0.089 0.000 2.546 96 A HA 0.280 4.605 4.320 0.007 0.000 0.243 96 A C -1.645 175.912 177.584 -0.046 0.000 1.063 96 A CA -0.703 51.295 52.037 -0.065 0.000 0.757 96 A CB -0.221 18.739 19.000 -0.067 0.000 0.991 96 A HN 0.575 nan 8.150 nan 0.000 0.503 97 P HA -0.155 nan 4.420 nan 0.000 0.218 97 P C 0.768 178.052 177.300 -0.026 0.000 1.146 97 P CA 1.438 64.522 63.100 -0.028 0.000 0.813 97 P CB 0.205 31.889 31.700 -0.026 0.000 0.778 98 E N -0.689 119.490 120.200 -0.035 0.000 2.268 98 E HA -0.105 4.249 4.350 0.007 0.000 0.195 98 E C 1.771 178.354 176.600 -0.028 0.000 0.995 98 E CA 0.841 57.217 56.400 -0.039 0.000 0.836 98 E CB -0.702 28.962 29.700 -0.060 0.000 0.763 98 E HN 0.461 nan 8.360 nan 0.000 0.491 99 I N -4.027 116.535 120.570 -0.014 0.000 4.057 99 I HA 0.389 4.564 4.170 0.007 0.000 0.334 99 I C 1.867 177.995 176.117 0.018 0.000 1.308 99 I CA 0.069 61.389 61.300 0.033 0.000 1.125 99 I CB 0.402 38.445 38.000 0.071 0.000 1.034 99 I HN -0.057 nan 8.210 nan 0.000 0.401 100 A N 1.830 124.648 122.820 -0.003 0.000 1.902 100 A HA -0.155 4.169 4.320 0.007 0.000 0.217 100 A C 2.211 179.787 177.584 -0.013 0.000 1.181 100 A CA 1.900 53.931 52.037 -0.010 0.000 0.623 100 A CB -0.781 18.212 19.000 -0.012 0.000 0.818 100 A HN 0.501 nan 8.150 nan 0.000 0.443 101 L N 0.049 121.268 121.223 -0.008 0.000 2.027 101 L HA -0.127 4.217 4.340 0.007 0.000 0.206 101 L C 2.214 179.076 176.870 -0.013 0.000 1.074 101 L CA 2.353 57.188 54.840 -0.009 0.000 0.745 101 L CB -0.726 41.330 42.059 -0.005 0.000 0.898 101 L HN 0.524 nan 8.230 nan 0.000 0.433 102 E N -0.685 119.512 120.200 -0.005 0.000 2.118 102 E HA -0.249 4.106 4.350 0.007 0.000 0.195 102 E C 2.309 178.879 176.600 -0.050 0.000 0.992 102 E CA 1.283 57.672 56.400 -0.019 0.000 0.804 102 E CB -0.233 29.476 29.700 0.015 0.000 0.741 102 E HN 0.483 nan 8.360 nan 0.000 0.458 103 L N 0.968 122.165 121.223 -0.045 0.000 2.056 103 L HA -0.158 4.187 4.340 0.007 0.000 0.207 103 L C 2.445 179.268 176.870 -0.080 0.000 1.078 103 L CA 0.795 55.591 54.840 -0.073 0.000 0.749 103 L CB -0.195 41.832 42.059 -0.052 0.000 0.901 103 L HN 0.290 nan 8.230 nan 0.000 0.433 104 L N -0.513 120.677 121.223 -0.056 0.000 1.989 104 L HA -0.319 4.026 4.340 0.007 0.000 0.211 104 L C 2.686 179.534 176.870 -0.036 0.000 1.071 104 L CA 1.747 56.558 54.840 -0.050 0.000 0.749 104 L CB -0.162 41.878 42.059 -0.031 0.000 0.890 104 L HN 0.322 nan 8.230 nan 0.000 0.431 105 M N -0.811 118.773 119.600 -0.027 0.000 2.080 105 M HA -0.237 4.247 4.480 0.007 0.000 0.260 105 M C 2.410 178.712 176.300 0.004 0.000 1.068 105 M CA 2.012 57.306 55.300 -0.009 0.000 1.109 105 M CB -0.618 31.968 32.600 -0.023 0.000 1.342 105 M HN 0.416 nan 8.290 nan 0.000 0.405 106 A N 0.498 123.292 122.820 -0.043 0.000 1.865 106 A HA -0.107 4.217 4.320 0.007 0.000 0.217 106 A C 2.402 179.980 177.584 -0.010 0.000 1.191 106 A CA 2.190 54.193 52.037 -0.055 0.000 0.623 106 A CB -1.121 17.791 19.000 -0.146 0.000 0.826 106 A HN 0.520 nan 8.150 nan 0.000 0.444 107 A N 0.068 122.848 122.820 -0.066 0.000 1.908 107 A HA -0.247 4.078 4.320 0.007 0.000 0.218 107 A C 1.950 179.521 177.584 -0.022 0.000 1.181 107 A CA 2.240 54.228 52.037 -0.081 0.000 0.627 107 A CB -0.893 18.008 19.000 -0.164 0.000 0.818 107 A HN 0.706 nan 8.150 nan 0.000 0.445 108 N N -1.130 117.571 118.700 0.003 0.000 2.043 108 N HA -0.208 4.536 4.740 0.007 0.000 0.193 108 N C 1.483 177.030 175.510 0.061 0.000 1.037 108 N CA 2.017 55.083 53.050 0.025 0.000 0.851 108 N CB -0.440 38.068 38.487 0.034 0.000 1.027 108 N HN 0.395 nan 8.380 nan 0.000 0.422 109 F N 0.777 120.708 119.950 -0.032 0.000 2.120 109 F HA -0.058 4.473 4.527 0.007 0.000 0.300 109 F C 1.667 177.469 175.800 0.005 0.000 1.095 109 F CA 1.323 59.316 58.000 -0.011 0.000 1.249 109 F CB -0.166 38.822 39.000 -0.019 0.000 0.995 109 F HN 0.109 nan 8.300 nan 0.000 0.480 110 L N -0.208 121.030 121.223 0.025 0.000 2.554 110 L HA -0.028 4.316 4.340 0.007 0.000 0.226 110 L C 0.224 177.081 176.870 -0.021 0.000 1.137 110 L CA 0.756 55.585 54.840 -0.017 0.000 0.863 110 L CB -0.651 41.450 42.059 0.070 0.000 0.985 110 L HN 0.127 nan 8.230 nan 0.000 0.451 111 D N 0.407 120.786 120.400 -0.035 0.000 2.746 111 D HA -0.183 4.462 4.640 0.007 0.000 0.241 111 D C -0.406 175.912 176.300 0.030 0.000 1.140 111 D CA 0.714 54.703 54.000 -0.019 0.000 0.707 111 D CB -0.897 39.875 40.800 -0.047 0.000 1.034 111 D HN 0.463 nan 8.370 nan 0.000 0.423 112 C N 0.000 119.325 119.300 0.042 0.000 2.653 112 C HA 0.000 4.464 4.460 0.007 0.000 0.325 112 C CA 0.000 59.083 59.018 0.108 0.000 1.963 112 C CB 0.000 27.907 27.740 0.277 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568